Structure search for transition metal clusters. Towards a rational understanding of their size-dependent properties

IF 2.7 3区 化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganica Chimica Acta Pub Date : 2024-09-14 DOI:10.1016/j.ica.2024.122376
{"title":"Structure search for transition metal clusters. Towards a rational understanding of their size-dependent properties","authors":"","doi":"10.1016/j.ica.2024.122376","DOIUrl":null,"url":null,"abstract":"<div><div>Prediction of the lowest energy structure for transition metal clusters and related systems is fundamental in cluster science. Advances in the structure search methods have reduced the computer time for structure prediction, standing on the performance of density functional theory (DFT) calculations. This perspective summarizes recent advances in the employed strategies to tackle geometrical determination of small and large metallic clusters via structure identification and rationalization of the resulting properties. Particularly, we pay attention to coinage metal clusters and noble metals due to their potential technological applications. The basics and recent achievements in structure search methods and related challenges are summarized, towards determining structural evolution accounting contributing to further development on efficient catalytic materials among other applications of technological interest.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganica Chimica Acta","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0020169324004675","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0

Abstract

Prediction of the lowest energy structure for transition metal clusters and related systems is fundamental in cluster science. Advances in the structure search methods have reduced the computer time for structure prediction, standing on the performance of density functional theory (DFT) calculations. This perspective summarizes recent advances in the employed strategies to tackle geometrical determination of small and large metallic clusters via structure identification and rationalization of the resulting properties. Particularly, we pay attention to coinage metal clusters and noble metals due to their potential technological applications. The basics and recent achievements in structure search methods and related challenges are summarized, towards determining structural evolution accounting contributing to further development on efficient catalytic materials among other applications of technological interest.

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
过渡金属簇的结构搜索。实现对其尺寸相关特性的理性认识
预测过渡金属簇和相关系统的最低能量结构是簇科学的基础。基于密度泛函理论(DFT)计算的性能,结构搜索方法的进步缩短了结构预测的计算机时间。本视角总结了通过结构识别和合理化所产生的性质来解决大小金属团簇几何确定问题的策略的最新进展。我们尤其关注硬币金属簇和贵金属,因为它们具有潜在的技术应用价值。本文总结了结构搜索方法的基本原理和最新成果以及相关挑战,旨在确定结构演变,为进一步开发高效催化材料及其他技术应用做出贡献。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Inorganica Chimica Acta
Inorganica Chimica Acta 化学-无机化学与核化学
CiteScore
6.00
自引率
3.60%
发文量
440
审稿时长
35 days
期刊介绍: Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.
期刊最新文献
Optimizing synthesis and catalytic performance of novel β-keto-enamine complexes of Ni (II) using BBD design and PSO-ANN Zn(II)-based mechanically flexible metallosupramolecular network: Investigating rheology, morphology, anti-bacterial effect and semiconducting device performances A multifunctional metal–organic complex fluorescent probe for highly sensitive detection of lysine, CrO42-/Cr2O72-, Fe3+ and nitro-aromatic compounds Activation of persulfate by MOF-derived MnFeOx to efficiently degrade sulfadiazine: Synergistic effects from free radicals and singlet oxygen Synthesis and characterization of 3,5-bis((2-hydroxybenzylidene)amino)-N-(2-hydroxyphenyl)benzamide and Zn(II) complex: Investigation of chromic, fluorescence and DPPH radical scavenging behaviours
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1